Crystallography Open Database

Information card for entry 2011966

2011965 << 2011966 >> 2011967

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Structure parameters

Formula	C8 H5 N O2
Calculated formula	C8 H5 N O2
SMILES	N#Cc1ccc(O)c(=O)cc1
Title of publication	5-Cyanotropolone and 5-nitrotropolone
Authors of publication	Kubo, Kanji; Yamamoto, Emi; Mori, Akira
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	5
Pages of publication	611 - 613
a	7.1995 ± 0.0005 Å
b	12.6309 ± 0.0014 Å
c	3.7913 ± 0.0003 Å
α	90.805 ± 0.009°
β	99.905 ± 0.007°
γ	94.116 ± 0.008°
Cell volume	338.63 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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